1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid

C16H18N2O6S+2 — CID 67320816

IUPAC1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+](CCS(=O)(=O)CC[n+]2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H16N2O6S/c19-15(20)13-3-1-5-17(11-13)7-9-25(23,24)10-8-18-6-2-4-14(12-18)16(21)22/h1-6,11-12H,7-10H2/p+2
InChIKeyOUFCFMQRABXDCL-UHFFFAOYSA-P
MW366.40 g/mol
LogP-0.23
Rot. Bonds8

About 1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid

1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid (PubChem CID 67320816) has the molecular formula C16H18N2O6S+2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
PubChem CID67320816
Molecular FormulaC16H18N2O6S+2
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+](CCS(=O)(=O)CC[n+]2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H16N2O6S/c19-15(20)13-3-1-5-17(11-13)7-9-25(23,24)10-8-18-6-2-4-14(12-18)16(21)22/h1-6,11-12H,7-10H2/p+2
InChIKeyOUFCFMQRABXDCL-UHFFFAOYSA-P
XLogP-0.23
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid (CID 67320816) is 1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid is O=C(O)c1ccc[n+](CCS(=O)(=O)CC[n+]2cccc(C(=O)O)c2)c1.
What is the InChIKey of 1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid?
The InChIKey is OUFCFMQRABXDCL-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H16N2O6S/c19-15(20)13-3-1-5-17(11-13)7-9-25(23,24)10-8-18-6-2-4-14(12-18)16(21)22/h1-6,11-12H,7-10H2/p+2.
What are the key properties of 1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid?
1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 366.40 g/mol, XLogP of -0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 67320816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).